BioLiP

PDB

BioLiP

PDB CCD ID:

VV9

Number of entries in BioLiP:

Chemical formula:

C16 H15 Br Cl N O3 S2

InChI:

InChI=1S/C16H15BrClNO3S2/c1-22-15-7-2-11(10-14(15)17)16-19(8-9-23-16)24(20,21)13-5-3-12(18)4-6-13/h2-7,10,16H,8-9H2,1H3/t16-/m0/s1

InChIKey:

PNGJPVDGZNPZHY-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1Br)C2N(CCS2)S(=O)(=O)c3ccc(cc3)Cl
OpenEye OEToolkits 2.0.7	COc1ccc(cc1Br)[C@H]2N(CCS2)S(=O)(=O)c3ccc(cc3)Cl
CACTVS 3.385	COc1ccc(cc1Br)[C@@H]2SCCN2[S](=O)(=O)c3ccc(Cl)cc3
CACTVS 3.385	COc1ccc(cc1Br)[CH]2SCCN2[S](=O)(=O)c3ccc(Cl)cc3

Name:

(2~{S})-2-(3-bromanyl-4-methoxy-phenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine;
BMS-986122

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).